(78i) Reaction Mechanism of CHP Decomposition and Its Application to Reactivity Hazards Evaluation

Cumene hydroperoxide (CHP) decomposes and undergoes highly exothermic runaway reactions under high temperature because of its unstable peroxide functional group. Therefore, it is of great importance to identify those factors which can trigger the runaway reactions of CHP. In this paper, research on CHP concentration, an important parameter varying greatly in different process, was conducted to evaluate its effect on runaway reactions. A systematic methodology was employed in this research. This methodology is a combination of theoretical research using quantum chemistry method and experimental research using RSSTTM. The theoretical research determined the dominant reaction pathway of CHP decomposition via the study of thermodynamic and kinetic stability of the reaction mechanism. The experimental research investigated the effect of CHP concentration on runaway reactions by analyzing the exothermic behavior of runaway reactions under different CHP concentrations. By combining the results of theoretical research and experimental research, it was found that another reaction pathway gets involved into the CHP runaway reaction once its concentration is above 40 wt%. This change of the reaction mechanism causes the change of exothermic behavior of runaway reactions.